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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

DVCS and GPDs at eRHIC: Towards a high resolution partonic imaging

The feasibility for a measurement of the exclusive production of a real photon, a process although known as Deeply Virtual Compton Scattering (DVCS) at an eRHIC has been explored. An electron-proton/ion collider facility (eRHIC) is under consideration at BrookhavenNational Laboratory (BNL). Such a new facility will require the design and construction of a new optimized detector profiting from the experience gained from electron-proton colliders like at the experiments H1 and ZEUS at DESY-HERA. In particular, eRHIC is a machine designed to collide an electron beam with energies ranging from 5 GeV up to 20 GeV with the RHIC hadron beams (protons (100-250 GeV) and nuclei ({<=} 100 GeV)), thus varying center-of-mass energies. DVCS is universally believed to be a golden measurement toward the determination of the Generalized Parton Distribution (GPDs) functions. The high luminosity of the machine, expected in the order of 10{sup 34} cm{sup 2}s{sup -1} at the highest center-of-mass energy, together with the large rapidity acceptance of a newly designed dedicated detector, will open the opportunity for measuring DVCS with an unprecedented precision, providing an important tool toward a 2+1 dimensional picture of the internal structure of the proton. The huge impact such measurements would have on the determination of GPDs will be discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Theoretical investigation on single-molecule chiroptical spectroscopy

Some experimental results of chiroptical response of single molecule have already reported. In those experiments, dissymmetry parameter, g was used as an indicator of the relative circular dichroism intensity. The parameter for individual molecules was measured. For the purpose of giving an interpretation or explanation to the experimental result, the dissymmetry parameter is formulated on the basis of Fermi’s golden rule. Subsequently, the value of individual molecules is evaluated as a function of the direction of light propagation to the orientationary fixed molecules. The ground and excited wavefunction of electrons in the molecule and transition moments needed are culculated using the density functional theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Nonadiabatic dynamics of electron transfer in solution: Explicit and implicit solvent treatments that include multiple relaxation time scales

The development of efficient theoretical methods for describing electron transfer (ET) reactions in condensed phases is important for a variety of chemical and biological applications. Previously, dynamical dielectric continuum theory was used to derive Langevin equations for a single collective solvent coordinate describing ET in a polar solvent. In this theory, the parameters are directly related to the physical properties of the system and can be determined from experimental data or explicit molecular dynamics simulations. Herein, we combine these Langevin equations with surface hopping nonadiabatic dynamics methods to calculate the rate constants for thermal ET reactions in polar solvents for a wide range of electronic couplings and reaction free energies. Comparison of explicit and implicit solvent calculations illustrates that the mapping from explicit to implicit solvent models is valid even for solvents exhibiting complex relaxation behavior with multiple relaxation time scales and a short-time inertial response. The rate constants calculated for implicit solvent models with a single solvent relaxation time scale corresponding to water, acetonitrile, and methanol agree well with analytical theories in the Golden rule and solvent-controlled regimes, as well as in the intermediate regime. The implicit solvent models with two relaxation time scales are in qualitative agreement with the analytical theories but quantitatively overestimate the rate constants compared to these theories. Analysis of these simulations elucidates the importance of multiple relaxation time scales and the inertial component of the solvent response, as well as potential shortcomings of the analytical theories based on single time scale solvent relaxation models. This implicit solvent approach will enable the simulation of a wide range of ET reactions via the stochastic dynamics of a single collective solvent coordinate with parameters that are relevant to experimentally accessible systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

High flux symmetry of the spherical hohlraum with octahedral 6LEHs at the hohlraum-to-capsule radius ratio of 5.14

We propose a spherical hohlraum with octahedral six laser entrance holes at a specific hohlraum-to-capsule radius ratio of 5.14 for inertial fusion study, which has robust high symmetry during the capsule implosion and low backscatter without supplementary technology. To produce an ignition radiation pulse of 300 eV, it needs 1.5 MJ absorbed laser energy in such a golden octahedral hohlraum, about 30% more than a traditional cylinder. Nevertheless, it is worth for a high symmetry and low backscatter. The proposed octahedral hohlraum is also flexible and can be applicable to diverse inertial fusion drive approaches.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

An experience of electron beam (EB) irradiated gemstones in Malaysian nuclear agency

In Nuclear Malaysia, a study on gemstone irradiation using beta particle is conducted. The purpose of the study is to evaluate the gemstone colour enhancement by using different kind of precious and non-precious gemstones. By using irradiation technique, selected gemstones are exposed to highly ionizing radiation electron beam to knock off electrons to generate colour centres culminating in the introduction of deeper colours. The colour centres may be stable or unstable depending on the nature of colour centre produced. The colour change of irradiated stones were measured by HunterLab colour measurement. At 50 kGy, Topaz shows changes colour from colourless to golden. Meanwhile pearl shows changes from pale colour to grey. Kunzite and amethyst shows colour changes from colorless to green and pale colour to purple. Gamma survey meter measurement confirmed that irradiation treatment with 3 MeV electron beam machine does not render any activation that activate the gems to become radioactive.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Calculation of the lattice thermal conductivity in granular crystals

This paper provides a general model for the lattice thermal conductivity in granular crystals. The key development presented in this model is that the contribution of surface phonons to the thermal conductivity and the interplay between phonon anharmonic scattering and phonon scattering by boundaries are considered explicitly. Exact Boltzmann equation including spatial dependence of phonon distribution function is solved to yield expressions for the rates at which phonons scatter by the grain boundaries in the presence of intrinsic phonon scattering mechanisms. The intrinsic phonon scattering rates are calculated from Fermi's golden rule, and the vibration parameters of the model are derived as functions of temperature and crystallographic directions by using a lattice dynamics approach. The accuracy of the model is demonstrated with reference to experimental measurements regarding the effects of surface orientation and isotope composition on the thermal conductivity in single crystals, and the effect of grains size and shape on the thermal conductivity tensor in granular crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Note: Neutron bang time diagnostic system on Shenguang-III prototype

A neutron bang time (NBT) diagnostic system has been implemented on Shenguang-III prototype. The bang time diagnostic system is based on a sensitive fusion neutron detector, which consists of a plastic scintillator and a micro-channel plate photomultiplier tube (PMT). An optical fiber bundle is used to couple the scintillator and the PMT. The bang time system is able to measure bang time above a neutron yield of 10{sup 7}. Bang times and start time of laser were related by probing x-ray pulses produced by 200 ps laser irradiating golden targets. Timing accuracy of the NBT is better than 60 ps.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Optical induction scheme for assembling nondiffracting aperiodic Vogel spirals

We introduce an experimental approach to realize aperiodic photonic lattices based on multiplexing of nondiffracting Bessel beams. This holographic optical induction scheme takes advantage of the well localized Bessel beam as a basis to assemble two-dimensional photonic lattices. We present the realization of an optically induced two-dimensional golden-angle Vogel spiral lattice, which belongs to the family of deterministic aperiodic structures. With our technique, a very broad class of photonic refractive index landscapes now becomes accessible to optical induction, which could not be realized with established distributed holographic techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Octahedral spherical hohlraum and its laser arrangement for inertial fusion

A recent publication [K. Lan et al., Phys. Plasmas 21, 010704 (2014)] proposed a spherical hohlraum with six laser entrance holes of octahedral symmetry at a specific hohlraum-to-capsule radius ratio of 5.14 for inertial fusion study, which has robust high symmetry during the capsule implosion and superiority on low backscatter without supplementary technology. This paper extends the previous one by studying the laser arrangement and constraints of octahedral hohlraum in detail. As a result, it has serious beam crossing at θ{sub L}≤45°, and θ{sub L}=50° to 60° is proposed as the optimum candidate range for the golden octahedral hohlraum, here θ{sub L} is the opening angle that the laser quad beam makes with the Laser Entrance Hole (LEH) normal direction. In addition, the design of the LEH azimuthal angle should avoid laser spot overlapping on hohlraum wall and laser beam transferring outside hohlraum from a neighbor LEH. The octahedral hohlraums are flexible and can be applicable to diverse inertial fusion drive approaches. This paper also applies the octahedral hohlraum to the recent proposed hybrid indirect-direct drive approach.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Non-oscillatory flux correlation functions for efficient nonadiabatic rate theory

There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant over a wide range of electronic coupling strengths and it is often the nonadiabatic, weak-coupling limit, which being far from the Born-Oppenheimer regime, provides the greatest challenge to current methods. We show that in this limit there is an inherent sign problem impeding further development which originates from the use of the usual quantum flux correlation functions, which can be very oscillatory at short times. From linear response theory, we derive a modified flux correlation function for the calculation of nonadiabatic reaction rates, which still rigorously gives the correct result in the long-time limit regardless of electronic coupling strength, but unlike the usual formalism is not oscillatory in the weak-coupling regime. In particular, a trajectory simulation of the modified correlation function is naturally initialized in a region localized about the crossing of the potential energy surfaces. In the weak-coupling limit, a simple link can be found between the dynamics initialized from this transition-state region and an generalized quantum golden-rule transition-state theory, which is equivalent to Marcus theory in the classical harmonic limit. This new correlation function formalism thus provides a platform on which a wide variety of dynamical simulation methods can be built aiding the development of accurate nonadiabatic rate theories applicable to complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Resistivity scaling and electron relaxation times in metallic nanowires

We study the resistivity scaling in nanometer-sized metallic wires due to surface roughness and grain-boundaries, currently the main cause of electron scattering in nanoscaled interconnects. The resistivity has been obtained with the Boltzmann transport equation, adopting the relaxation time approximation of the distribution function and the effective mass approximation for the conducting electrons. The relaxation times are calculated exactly, using Fermi's golden rule, resulting in a correct relaxation time for every sub-band state contributing to the transport. In general, the relaxation time strongly depends on the sub-band state, something that remained unclear with the methods of previous work. The resistivity scaling is obtained for different roughness and grain-boundary properties, showing large differences in scaling behavior and relaxation times. Our model clearly indicates that the resistivity is dominated by grain-boundary scattering, easily surpassing the surface roughness contribution by a factor of 10.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Comparative analysis of quantum cascade laser modeling based on density matrices and non-equilibrium Green's functions

We study the operation of an 8.5 μm quantum cascade laser based on GaInAs/AlInAs lattice matched to InP using three different simulation models based on density matrix (DM) and non-equilibrium Green's function (NEGF) formulations. The latter advanced scheme serves as a validation for the simpler DM schemes and, at the same time, provides additional insight, such as the temperatures of the sub-band carrier distributions. We find that for the particular quantum cascade laser studied here, the behavior is well described by simple quantum mechanical estimates based on Fermi's golden rule. As a consequence, the DM model, which includes second order currents, agrees well with the NEGF results. Both these simulations are in accordance with previously reported data and a second regrown device.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Simulating the spectral response of quantum dot-in-well infrared photodetectors from eight band k.p method

Conduction band energy levels in quantum-dot-in-a-well structures are computed by eight band k.p method (Burt-Foreman Hamiltonian) using finite element software. Optical absorption spectrum due to intersubband transitions is simulated using Fermi golden rule. The use of contact pair boundary condition in strain calculation and criteria for choosing band mixing parameter (E{sub p}) to avoid the spurious solutions are examined in this paper. The simulated intersubband optical absorption spectrum of different structures reported in the literature is in close agreement with the experimentally measured photoconductive absorption region and shows that the method can be used as an effective modeling for quick design of the heterostructures based infrared photodetectors for various wavelengths.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

High resolution IR diode laser study of collisional energy transfer between highly vibrationally excited monofluorobenzene and CO{sub 2}: The effect of donor fluorination on strong collision energy transfer

Collisional energy transfer between vibrational ground state CO{sub 2} and highly vibrationally excited monofluorobenzene (MFB) was studied using narrow bandwidth (0.0003 cm{sup −1}) IR diode laser absorption spectroscopy. Highly vibrationally excited MFB with E′ = ∼41 000 cm{sup −1} was prepared by 248 nm UV excitation followed by rapid radiationless internal conversion to the electronic ground state (S{sub 1}→S{sub 0}*). The amount of vibrational energy transferred from hot MFB into rotations and translations of CO{sub 2} via collisions was measured by probing the scattered CO{sub 2} using the IR diode laser. The absolute state specific energy transfer rate constants and scattering probabilities for single collisions between hot MFB and CO{sub 2} were measured and used to determine the energy transfer probability distribution function, P(E,E′), in the large ΔE region. P(E,E′) was then fit to a bi-exponential function and extrapolated to the low ΔE region. P(E,E′) and the biexponential fit data were used to determine the partitioning between weak and strong collisions as well as investigate molecular properties responsible for large collisional energy transfer events. Fermi's Golden rule was used to model the shape of P(E,E′) and identify which donor vibrational motions are primarily responsible for energy transfer. In general, the results suggest that low-frequency MFB vibrational modes are primarily responsible for strong collisions, and govern the shape and magnitude of P(E,E′). Where deviations from this general trend occur, vibrational modes with large negative anharmonicity constants are more efficient energy gateways than modes with similar frequency, while vibrational modes with large positive anharmonicity constants are less efficient at energy transfer than modes of similar frequency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Non parametric denoising methods based on wavelets: Application to electron microscopy images in low exposure time

The 3D reconstruction of the Cryo-Transmission Electron Microscopy (Cryo-TEM) and Energy Filtering TEM images (EFTEM) hampered by the noisy nature of these images, so that their alignment becomes so difficult. This noise refers to the collision between the frozen hydrated biological samples and the electrons beam, where the specimen is exposed to the radiation with a high exposure time. This sensitivity to the electrons beam led specialists to obtain the specimen projection images at very low exposure time, which resulting the emergence of a new problem, an extremely low signal-to-noise ratio (SNR). This paper investigates the problem of TEM images denoising when they are acquired at very low exposure time. So, our main objective is to enhance the quality of TEM images to improve the alignment process which will in turn improve the three dimensional tomography reconstructions. We have done multiple tests on special TEM images acquired at different exposure time 0.5s, 0.2s, 0.1s and 1s (i.e. with different values of SNR)) and equipped by Golding beads for helping us in the assessment step. We herein, propose a structure to combine multiple noisy copies of the TEM images. The structure is based on four different denoising methods, to combine the multiple noisy TEM images copies. Namely, the four different methods are Soft, the Hard as Wavelet-Thresholding methods, Bilateral Filter as a non-linear technique able to maintain the edges neatly, and the Bayesian approach in the wavelet domain, in which context modeling is used to estimate the parameter for each coefficient. To ensure getting a high signal-to-noise ratio, we have guaranteed that we are using the appropriate wavelet family at the appropriate level. So we have chosen âĂIJsym8âĂİ wavelet at level 3 as the most appropriate parameter. Whereas, for the bilateral filtering many tests are done in order to determine the proper filter parameters represented by the size of the filter, the range parameter and the spatial parameter respectively. The experiments reported in this paper demonstrate the performance of the Bilateral Filtering and the Bayesian approaches in terms of improving the SNRout and the image quality. Taken together, these results suggest that the Bayesian process has a potential to outperform all the used methods, where in the multiple noisy copies structure it gave us the best SNRout without change of the golden beads diameter. The Bayesian approach yielded enhanced average image without needing a huge amount of copies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. I. Full cumulant expansions and system-bath entanglement

We study the Förster resonant energy transfer rate, absorption and emission spectra in multichromophoric systems. The multichromophoric Förster theory (MCFT) is determined from an overlap integral of generalized matrices related to the donor’s emission and acceptor’s absorption spectra, which are obtained via a full 2nd-order cumulant expansion technique developed in this work. We calculate the spectra and MCFT rate for both localized and delocalized systems, and calibrate the analytical 2nd-order cumulant expansion with the exact stochastic path integral method. We present three essential findings: (i) The role of the initial entanglement between the donor and its bath is found to be crucial in both the emission spectrum and the MCFT rate. (ii) The absorption spectra obtained by the cumulant expansion method are nearly identical to the exact spectra for both localized and delocalized systems, even when the system-bath coupling is far from the perturbative regime. (iii) For the emission spectra, the cumulant expansion can give reliable results for localized systems, but fail to provide reliable spectra of the high-lying excited states of a delocalized system, when the system-bath coupling is large and the thermal energy is small. This paper also provides a simple golden-rule derivation of the MCFT, reviews existing methods, and motivates further developments in the subsequent papers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

An ab initio study of multiple phonon scattering resonances in silicon germanium alloys

We have computed here phonon scattering rates and density of states in silicon germanium alloys using Green's function calculations and density functional theory. This method contrasts with the virtual crystal approximation (VCA) used in conjunction with Fermi's golden rule, which cannot capture resonance states occurring through the interaction of substitutional impurities with the host lattice. These resonances are demonstrated by density of states and scattering rate calculations in the dilute limit and show broadening as the concentration increases. Although these deviations become significant from the VCA at high frequencies, the relaxation times obtained for these phonon modes are small in both the full scattering theory and the VCA, resulting in their negligible contribution to thermal transport.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Local electronic states of Fe{sub 4}N films revealed by x-ray absorption spectroscopy and x-ray magnetic circular dichroism

We performed x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) measurements at Fe L{sub 2,3} and N K-edges for Fe{sub 4}N epitaxial films grown by molecular beam epitaxy. In order to clarify the element specific local electronic structure of Fe{sub 4}N, we compared experimentally obtained XAS and XMCD spectra with those simulated by a combination of a first-principles calculation and Fermi's golden rule. We revealed that the shoulders observed at Fe L{sub 2,3}-edges in the XAS and XMCD spectra were due to the electric dipole transition from the Fe 2p core-level to the hybridization state generated by σ* anti-bonding between the orbitals of N 2p at the body-centered site and Fe 3d on the face-centered (II) sites. Thus, the observed shoulders were attributed to the local electronic structure of Fe atoms at II sites. As to the N K-edge, the line shape of the obtained spectra was explained by the dipole transition from the N 1s core-level to the hybridization state formed by π* and σ* anti-bondings between the Fe 3d and N 2p orbitals. This hybridization plays an important role in featuring the electronic structures and physical properties of Fe{sub 4}N.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗